Crystallography Open Database

Information card for entry 7029256

Preview

Coordinates	7029256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H64 Au Cl2 F3 N2 O3 P2 S
Calculated formula	C60 H64 Au Cl2 F3 N2 O3 P2 S
SMILES	[Au]([P](c1ccccc1P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.ClCCCl
Title of publication	Three-coordinate gold(I) N-heterocyclic carbene complexes: a new class of strongly luminescent derivatives.
Authors of publication	Visbal, Renso; López-de-Luzuriaga, José M; Laguna, Antonio; Gimeno, M Concepción
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	1
Pages of publication	328 - 334
a	11.3839 ± 0.0002 Å
b	12.7921 ± 0.0002 Å
c	20.0475 ± 0.0003 Å
α	81.878 ± 0.002°
β	76.444 ± 0.002°
γ	89.88 ± 0.002°
Cell volume	2808.14 ± 0.08 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0535
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179998 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/92.	7029256.cif
105559	2014-03-12	cif/ Adding structures of 7029256, 7029257 via cif-deposit CGI script.	7029256.cif